ethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate

C23H22F3N3O4 — CID 71457368

IUPACethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H22F3N3O4/c1-2-32-21(30)20-4-3-13-29(20)15-17-7-5-16(6-8-17)14-27-22(31)28-18-9-11-19(12-10-18)33-23(24,25)26/h3-13H,2,14-15H2,1H3,(H2,27,28,31)
InChIKeyDGRFPBKXAWBWPW-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.93
Rot. Bonds8

About ethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate

ethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate (PubChem CID 71457368) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is ethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate
PubChem CID71457368
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Nameethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H22F3N3O4/c1-2-32-21(30)20-4-3-13-29(20)15-17-7-5-16(6-8-17)14-27-22(31)28-18-9-11-19(12-10-18)33-23(24,25)26/h3-13H,2,14-15H2,1H3,(H2,27,28,31)
InChIKeyDGRFPBKXAWBWPW-UHFFFAOYSA-N
XLogP4.93
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate (CID 71457368) is ethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1Cc1ccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate?
The InChIKey is DGRFPBKXAWBWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c1-2-32-21(30)20-4-3-13-29(20)15-17-7-5-16(6-8-17)14-27-22(31)28-18-9-11-19(12-10-18)33-23(24,25)26/h3-13H,2,14-15H2,1H3,(H2,27,28,31).
What are the key properties of ethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate?
ethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate has a molecular weight of 461.44 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 71457368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).